Dear all,
one gets different R values, if you re-read in the mtz written out by
refmac after TLS refinement. I think this issue had been a while ago in
ccp4bb, but I can't find the right track.
Here are the details.
1st run:
If we do TLS + restr. refinement in refmac
we get:
Initial Final
R factor 0.3010 0.2170
R free 0.3175 0.2695
2nd run:
Now, if we use the same input pdb and the same input tls paramter file,
but use the mtz written out by the first run, we get:
Initial Final
R factor 0.2274 0.1903
R free 0.2482 0.2540
Apparently in the mtz file written out by the 1st refmac must contain
some information that is re-read in the 2nd run. But one just defines
FP, SIGFP and Rfree flags. Do FPs change in the output mtz after TLS
refinement??
Any help to clarify this is appreciated.
Thanks, Guenter
